5-(thiophen-2-yl)indoline-2,3-dione

ID: ALA4566905

Cas Number: 132898-97-6

PubChem CID: 14810154

Max Phase: Preclinical

Molecular Formula: C12H7NO2S

Molecular Weight: 229.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(-c3cccs3)cc2C1=O

Standard InChI:  InChI=1S/C12H7NO2S/c14-11-8-6-7(10-2-1-5-16-10)3-4-9(8)13-12(11)15/h1-6H,(H,13,14,15)

Standard InChI Key:  YOFGZEWPLABWQJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   16.9752   -5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   -6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6888   -6.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6871   -4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4023   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4072   -6.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945   -6.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6764   -5.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1867   -5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2608   -4.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1744   -4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3675   -3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551   -4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5074   -5.2025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370   -4.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5012   -5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 10  1  0
  9 15  2  0
  8 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4566905

   5-(2-Thienyl)-1H-indole-2,3-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 229.26

Molecular Weight (Monoisotopic): 229.0197

AlogP: 2.55

#Rotatable Bonds: 1

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.26

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.88

References

1. Hauke TJ, Höfner G, Wanner KT..  (2019)  Generation and screening of pseudostatic hydrazone libraries derived from 5-substituted nipecotic acid derivatives at the GABA transporter mGAT4.,  27  (1): [PMID:30503411] [10.1016/j.bmc.2018.11.028]

2. Zaręba P,Gryzło B,Malawska K,Sałat K,Höfner GC,Nowaczyk A,Fijałkowski Ł,Rapacz A,Podkowa A,Furgała A,Żmudzki P,Wanner KT,Malawska B,Kulig K.  (2020)  Novel mouse GABA uptake inhibitors with enhanced inhibitory activity toward mGAT3/4 and their effect on pain threshold in mice.,  188  [PMID:31901745] [10.1016/j.ejmech.2019.111920]

Source

Source(1):

• Scientific Literature